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CHEMBRIDGE-ZINC00795641

 MMsINC code: MMs00644579
Type: Neutral
Formula: C17H18BrNO6
SMILES:   Brc1cc2oc(C)c(c2cc1OC(=O)N1CCOCC1)C(OCC)=O
InChI:   InChI=1/C17H18BrNO6/c1-3-23-16(20)15-10(2)24-13-9-12(18)14(8-11(13)15)25-17(21)19-4-6-22-7-5-19/h8-9H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.236 g/mol  logS: -5.3158  SlogP: 3.51142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684262  Sterimol/B1: 2.45583  Sterimol/B2: 2.96405  Sterimol/B3: 4.53604
  Sterimol/B4: 9.92496  Sterimol/L: 15.1031 
 
 Surface and Volume Properties
  Accessible surface: 630.345  Positive charged surface: 388.675  Negative charged surface: 236.479  Volume: 334.375
  Hydrophobic surface: 526.888  Hydrophilic surface: 103.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.